An ab initio study on chalcogen–chalcogen bond interactions in cyclic (SHX)3 complexes (X = F, Cl, CN, NC, CCH, OH, OCH3, NH2)

Abstract

The possibility of formation of cyclic (SHX)3 complexes is investigated by ab initio MP2/aug-cc-pVTZ calculations, where X=F, Cl, CN, NC, CCH, OH, OCH3 and NH2. In the optimized structures, each S atom acts as both an electron-pair donor and an electron-pair acceptor. The results indicate that (SHX)3 complexes are stable, with interaction energies ranged from −3.92 to −14.74kcal/mol. Many-body interaction energy analysis reveals that the two-body term is dominant, accounting for 87−98% of the total interaction energy. The nature of S···S interactions is analyzed using parameters derived from the atoms in molecules analysis.